N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine

C13H21FN2 — CID 107444586

IUPACN'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(NCCNC(C)(C)C)cc1F
InChIInChI=1S/C13H21FN2/c1-10-5-6-11(9-12(10)14)15-7-8-16-13(2,3)4/h5-6,9,15-16H,7-8H2,1-4H3
InChIKeyINJQSGBBWRTFHS-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.93
Rot. Bonds4

About N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine

N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine (PubChem CID 107444586) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine
PubChem CID107444586
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC NameN'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(NCCNC(C)(C)C)cc1F
InChIInChI=1S/C13H21FN2/c1-10-5-6-11(9-12(10)14)15-7-8-16-13(2,3)4/h5-6,9,15-16H,7-8H2,1-4H3
InChIKeyINJQSGBBWRTFHS-UHFFFAOYSA-N
XLogP2.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine
CID 107444543
N'-(3-fluoro-4-methylphenyl)pentane-1,5-diamine
CID 59230672
5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide
CID 107445081
N-decyl-3-fluoro-4-methylaniline
CID 63488478
N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide
CID 107445229
N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine
CID 107572142
N-[(2,6-dimethylphenyl)methyl]-3-fluoro-4-methylaniline
CID 78997610
N-[(3,4-dimethylphenyl)methyl]-3-fluoro-4-methylaniline
CID 43764440
(E)-N-tert-butyl-4-(3-fluoro-4-methylphenyl)but-3-en-1-amine
CID 107129532
N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine
CID 113410417
3-fluoro-N-(2-fluorobutyl)-4-methylaniline
CID 130662936
N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine
CID 107445847

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine (CID 107444586) is N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine is Cc1ccc(NCCNC(C)(C)C)cc1F.
What is the InChIKey of N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine?
The InChIKey is INJQSGBBWRTFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-10-5-6-11(9-12(10)14)15-7-8-16-13(2,3)4/h5-6,9,15-16H,7-8H2,1-4H3.
What are the key properties of N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine?
N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine has a molecular weight of 224.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 107444586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).